2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one

C8H12FNO — CID 169181762

IUPAC2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(C)C1
InChIInChI=1S/C8H12FNO/c1-6-3-4-10(5-6)8(11)7(2)9/h6H,2-5H2,1H3
InChIKeyONHGFSWXCALKMB-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.34
Rot. Bonds1

About 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one

2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 169181762) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID169181762
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(C)C1
InChIInChI=1S/C8H12FNO/c1-6-3-4-10(5-6)8(11)7(2)9/h6H,2-5H2,1H3
InChIKeyONHGFSWXCALKMB-UHFFFAOYSA-N
XLogP1.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one (CID 169181762) is 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one is C=C(F)C(=O)N1CCC(C)C1.
What is the InChIKey of 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is ONHGFSWXCALKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c1-6-3-4-10(5-6)8(11)7(2)9/h6H,2-5H2,1H3.
What are the key properties of 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one?
2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 157.19 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-methylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 169181762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).